3-(1H-imidazol-1-ylmethyl)-N-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-6-yl}piperidine-1-carboxamide

• ChemBase编号: 682202
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: o1c2c(c3c1CCCC3)cccc2NC(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)Nc1cccc2c1oc1c2CCCC1
• InChI: InChI=1S/C22H26N4O2/c27-22(26-11-4-5-16(14-26)13-25-12-10-23-15-25)24-19-8-3-7-18-17-6-1-2-9-20(17)28-21(18)19/h3,7-8,10,12,15-16H,1-2,4-6,9,11,13-14H2,(H,24,27)
• InChIKey: DOTYXGJMYHLIGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-ylmethyl)-N-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}piperidine-1-carboxamide
• IUPAC传统名: 3-(imidazol-1-ylmethyl)-N-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}piperidine-1-carboxamide
• 别名: 3-(1H-imidazol-1-ylmethyl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.467806
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5848904
• LogD (pH = 7.4): 3.0490668
• Log P: 3.11748
• 摩尔折射率: 109.8376 cm^3
• 极化性: 42.08898 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.81
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 3